3-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)carbamoyl]propanoic acid

• ChemBase ID: 113285
• Molecular Formular: C14H14N2O3S
• Molecular Mass: 290.33756
• Monoisotopic Mass: 290.07251332
• SMILES: c1(nc(c(s1)C)c1ccccc1)NC(=O)CCC(=O)O
• Canonical SMILES: O=C(Nc1sc(c(n1)c1ccccc1)C)CCC(=O)O
• InChI: InChI=1S/C14H14N2O3S/c1-9-13(10-5-3-2-4-6-10)16-14(20-9)15-11(17)7-8-12(18)19/h2-6H,7-8H2,1H3,(H,18,19)(H,15,16,17)
• InChIKey: JTYCTMALSUYMEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)carbamoyl]propanoic acid
• IUPAC Traditional name: 3-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)carbamoyl]propanoic acid
• Synonyms: 4-[(5-Methyl-4-phenyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid

Database IDs

• MDL Number: MFCD01438849
• PubChem SID: 162098542
• PubChem CID: 1118534

CALCULATED PROPERTIES

• Acid pKa: 4.4013395
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9274338
• LogD (pH = 7.4): 0.17067483
• Log P: 3.0577981
• Molar Refractivity: 76.3165 cm^3
• Polarizability: 29.909414 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.269

Product Information

• Purity: 95+%